ethyl 2-chloro-6-formylpyrimidine-4-carboxylate

• ChemBase ID: 803704
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: c1c(nc(nc1C=O)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)Cl
• InChI: InChI=1S/C8H7ClN2O3/c1-2-14-7(13)6-3-5(4-12)10-8(9)11-6/h3-4H,2H2,1H3
• InChIKey: RFXLRWJFQOHCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-formylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-6-formylpyrimidine-4-carboxylate
• Synonyms: ETHYL 2-CHLORO-6-FORMYLPYRIMIDINE-4-CARBOXYLATE

Database IDs

• CAS Number: 944900-90-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8914665
• LogD (pH = 7.4): 1.8914665
• Log P: 1.8914665
• Molar Refractivity: 50.8216 cm^3
• Polarizability: 18.888224 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%